Comparison of the experimental isosteric heat of adsorption of argon on mesoporous silica with density functional theory calculations

摘要

Adsorption isotherms of argon on a mesoporous silica, MCM-41, were measured in the temperature range between 77 K and 95 K using a newly designed cryostat. The heats of adsorption were calculated as a function of loading from the slopes of the adsorption isosteres. Theoretical isosteric heats were calculated for this system using on-local density functional theory, and an adsorptive energy distribution obtained by inversion of the integral equation of adsorption using previously described techniques. The theoretical and experimental results are in good agreement, lending support to the credibility of DFT modeling and the adsorptive energy distributions obtained in this way.